2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide

C24H20ClF3N6O3 — CID 150232189

IUPAC2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C24H20ClF3N6O3/c1-12(35)10-34-22(24(26,27)28)16(9-31-34)21-18(17-7-8-29-11-30-17)20(33-37-21)14-3-2-4-15(19(14)25)23(36)32-13-5-6-13/h2-4,7-9,11-13,35H,5-6,10H2,1H3,(H,32,36)/t12-/m1/s1
InChIKeyFVSJBIVPRCDSET-GFCCVEGCSA-N
MW532.91 g/mol
LogP4.61
Rot. Bonds7

About 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide

2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide (PubChem CID 150232189) has the molecular formula C24H20ClF3N6O3 and a molecular weight of 532.91 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide
PubChem CID150232189
Molecular FormulaC24H20ClF3N6O3
Molecular Weight532.91 g/mol
Exact Mass532.12
IUPAC Name2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C24H20ClF3N6O3/c1-12(35)10-34-22(24(26,27)28)16(9-31-34)21-18(17-7-8-29-11-30-17)20(33-37-21)14-3-2-4-15(19(14)25)23(36)32-13-5-6-13/h2-4,7-9,11-13,35H,5-6,10H2,1H3,(H,32,36)/t12-/m1/s1
InChIKeyFVSJBIVPRCDSET-GFCCVEGCSA-N
XLogP4.61
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 162644663
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 162645142
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 162649122
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 162672886
[(3R)-3-[[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162649628
Izumerogant
CID 154695807
4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 162652345
4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 162656035
3-(2-chloro-6-fluorophenyl)-N-methyl-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 68153049
4-[4-[3-(2-Chlorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549831
N-cyclobutyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-methoxybenzamide
CID 149631840
2-chloro-N-cyclobutyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide
CID 149756634

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide (CID 150232189) is 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide is C[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F.
What is the InChIKey of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide?
The InChIKey is FVSJBIVPRCDSET-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3/c1-12(35)10-34-22(24(26,27)28)16(9-31-34)21-18(17-7-8-29-11-30-17)20(33-37-21)14-3-2-4-15(19(14)25)23(36)32-13-5-6-13/h2-4,7-9,11-13,35H,5-6,10H2,1H3,(H,32,36)/t12-/m1/s1.
What are the key properties of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide?
2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide has a molecular weight of 532.91 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 150232189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).